Crystallography Open Database

Information card for entry 4068926

Preview

Coordinates	4068926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H59 Ir O P4 S2
Calculated formula	C65 H59 Ir O P4 S2
SMILES	[IrH]12([S]=P(C1P(=S)(c1ccccc1)c1ccccc21)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	A Strained Sσim Cσim S Ir Pincer Complex: Intramolecular C−H Activation of an Aromatic Ring
Authors of publication	Blug, Matthias; Heuclin, Hadrien; Cantat, Thibault; Le Goff, Xavier-Frederic; Mézailles, Nicolas; Le Floch, Pascal
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	6
Pages of publication	1969
a	11.848 ± 0.001 Å
b	13.236 ± 0.001 Å
c	18.046 ± 0.001 Å
α	85.575 ± 0.001°
β	85.233 ± 0.001°
γ	78.766 ± 0.001°
Cell volume	2760.8 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178579 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068926.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068926.cif
40047	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068924, 4068925, 4068926 via cif-deposit CGI script.	4068926.cif